| |
|
|
Ticari Yazılımlar |
|
3D Viewer |
Converts 2D structures into 3D with simple MM2 |
|
|
|
|
Alchemy 2000 |
Semi empirical, QSAR, Protein, Polymer, LogP |
| |
|
|
AMPAC |
Semiempirical quantum mechanical program |
| |
|
|
AMSOL |
Semi empirical, solvation
models for free energies of solvation in
aqueous solutions and in
alkane solvents |
| |
|
|
Personal CAChe |
Visualize molecules in 3D, search for conformations, analyze
chemical reactivity and predict properties of compounds |
| |
|
|
Quantum CAChe |
Personal CaChe plus molecular dynamics and semi-empirical MOPAC
and ZINDO quantum mechanics |
| |
|
|
Chem3D |
MOPAC and Gaussian integration, ChemProp,
... |
| |
|
|
Gaussian 98W |
MP2, MP3, MP4, MP5, HF, CASSCF, GVB, QCISD, BD, CCSD, G1, G2,
ZINDO, ONIOM calculations, DFT excited states, VCD intensities,
... |
| |
|
|
GROMOS |
General-purpose molecular dynamics computer simulation package
for
the study of biomolecular systems |
| |
|
|
Hyperchem Suite |
Semi empirical, RMS Fit, Molecule
Presentations, Sequence Editor,
Crystal Builder, Sugar Builder, Conformational
Search, QSAR Properties, Script Editor ...(Hyperchem Pro, Hyperchem Std.) |
| |
|
|
Jaguar |
Electronic structure
calculation |
| |
|
|
MacroModel |
Allows the graphical construction of complex chemical structures
mechanics and dynamics techniques in vacuo or in solution |
| |
|
|
MOPAC 2000 |
The latest version of MOPAC |
| |
|
|
Spartan |
MM, semiempirical, ab initio, DFT, ... |
| |
|
|
Titan |
TITAN is the union of Wavefunction's versatile, easy-to-use
interface
with fast, computational algorithms from Schrödinger's Jaguar |
| |
|
|
WinMOPAC |
Based on MOPAC |
| |
|
|
Shareware/Freeware |
|
|
|
|
3D Viewer for ISIS Draw |
Converts 2D structures into 3D with simple MM2 |
|
|
|
|
Biomer |
Online java applet, model builders for polynucleotides
(DNA/RNA), polysaccharides and proteins, interactive molecule
editor, AMBER
force-field based geometry optimization, simulated annealing
with molecular dynamics, and the ability to save gif, jpeg, and
ppm images |
|
|
|
|
Chem3D Net |
Demo version of Chem3D |
|
|
|
|
COLUMBUS |
High-level ab initio molecular electronic structure calculations |
|
|
|
|
GAMESOL |
Calculate free energies of solvation based on fixed, gas-phase
solute geometries interfacing GAMESS |
|
|
|
|
GAMESS |
General Atomic and Molecular Electronic
Structure System is a general ab initio quantum chemistry package |
|
|
|
|
Gaussian Basis Set |
Get any Gaussian basis set you can imagine |
|
|
|
|
GROMACS |
Fully automated topology builder for proteins, molecular
dynamics,
leap-frog integrator, position langevin dynamics, normal mode
analysis, electrostatics, non-equilibrium MD, NMR refinement
with NOE data,
large number of powerful analysis tools, ... |
|
|
|
|
Hückel |
Constructs the Hückel matrix, the programs then calculate,
display |
|
|
|
|
MOIL |
Molecular modeling, energy minimization and molecular dynamics
simulation for biomolecules like proteins |
|
|
|
|
Moldy |
Molecular dynamics simulation program, liquids, solids, rigid
surfaces |
|
|
|
|
MOPAC |
General purpose semiempirical molecular orbital package for the
study
of chemical structures and reactions |
|
|
|
|
NWChem |
Quantum package for supercomputers and Linux, SCF, RHF, UHF,
DFT, CASSCF, interface to Python programming language |
|
|
|
|
OMNISOL |
Calculating free energies of solvation for organic molecules
containing
H, C, N, O, F, S, Cl, Br, and I in water and organic solvents |
|
|
|
|
PC GAMESS |
GAMESS for the Intel community |
|
|
|
|
Q |
Molecular dynamics package designed for free energy calculations
in biomolecular system |
|
|
|
|
Tinker |
Molecular modeling software is a complete and general package
for molecular mechanics and dynamics
|
|
|
|
|
|
|
